1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol

C10H14N4O3 — CID 171879233

IUPAC1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(N)c(O)c1
InChIInChI=1S/C10H14N4O3/c11-7-2-1-6(5-9(7)16)10(17)8(15)3-4-13-14-12/h1-2,5,8,10,15-17H,3-4,11H2
InChIKeyJGSBDKBBJUULKN-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.07
Rot. Bonds5

About 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol

1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol (PubChem CID 171879233) has the molecular formula C10H14N4O3 and a molecular weight of 238.25 g/mol. Its IUPAC name is 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
PubChem CID171879233
Molecular FormulaC10H14N4O3
Molecular Weight238.25 g/mol
Exact Mass238.11
IUPAC Name1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol
SMILES[N-]=[N+]=NCCC(O)C(O)c1ccc(N)c(O)c1
InChIInChI=1S/C10H14N4O3/c11-7-2-1-6(5-9(7)16)10(17)8(15)3-4-13-14-12/h1-2,5,8,10,15-17H,3-4,11H2
InChIKeyJGSBDKBBJUULKN-UHFFFAOYSA-N
XLogP1.07
TPSA135.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoic acid
CID 171879916
4-azido-1-(4-chloro-3-hydroxyphenyl)butane-1,2-diol
CID 171879070
1-[2-amino-5-(4-azido-1,2-dihydroxybutyl)phenyl]ethanone
CID 171879950
ethyl 2-amino-5-(4-azido-1,2-dihydroxybutyl)benzoate
CID 171880385
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
1-(2-amino-4-pyridinyl)-4-azidobutane-1,2-diol
CID 171878924
1-(4-amino-3-hydroxyphenyl)propane-1,2,3-triol
CID 170817629
4-azido-1-(4-sulfanylphenyl)butane-1,2-diol
CID 171878886
1-(4-amino-3-hydroxyphenyl)-3-sulfanylpropane-1,2-diol
CID 170819644
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
4-azido-1-(4-bromo-3-fluorophenyl)butane-1,2-diol
CID 171880550
4-azido-1-(3-fluoro-4-hydrazinylphenyl)butane-1,2-diol
CID 171879429

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol?
The IUPAC name of 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol (CID 171879233) is 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol.
What is the SMILES notation for 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol?
The canonical SMILES for 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol is [N-]=[N+]=NCCC(O)C(O)c1ccc(N)c(O)c1.
What is the InChIKey of 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol?
The InChIKey is JGSBDKBBJUULKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O3/c11-7-2-1-6(5-9(7)16)10(17)8(15)3-4-13-14-12/h1-2,5,8,10,15-17H,3-4,11H2.
What are the key properties of 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol?
1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol has a molecular weight of 238.25 g/mol, XLogP of 1.07, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-hydroxyphenyl)-4-azidobutane-1,2-diol is sourced from PubChem (CID 171879233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).